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#$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2000301.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_2000301
_journal_name_full 'Acta Cryst. C'
_journal_year   1991
_journal_volume  47
_journal_page_first  1198
_journal_page_last  1202
loop_
_publ_author_name
 'Abboud, K.A.'
 'Simonsen, S.H.'
_chemical_formula_moiety  'C18H15FeO2 F6P'
_chemical_formula_sum  'C18 H15 F6 Fe O2 P'
_symmetry_cell_setting  monoclinic
_symmetry_space_group_name_H-M  'P21/c'
_symmetry_space_group_name_Hall  ?
_cell_length_a  7.9760(10)
_cell_length_b  8.959(3)
_cell_length_c  24.936(8)
_cell_angle_alpha  90
_cell_angle_beta  99.00(2)
_cell_angle_gamma  90
_cell_volume  1760.0(10)
_cell_formula_units_Z  4
_exptl_crystal_density_diffrn  1.751
_exptl_crystal_density_meas  ?
_exptl_crystal_F_000  936
_diffrn_radiation_type  Mo
_diffrn_radiation_wavelength  0.71069
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
 Fe .36640(6) .18949(5) .16340(2) .02946(13)
 P .08859(13) .35356(11) -.14762(4) .0453(3)
 F1 .0857(4) .2337(3) -.10150(10) .0789(11)
 F2 .0913(3) .4732(3) -.19467(10) .0743(10)
 F3 .2893(3) .3506(3) -.13868(12) .0934(12)
 F4 .0861(4) .2238(3) -.19089(11) .0866(12)
 F5 -.1120(3) .3521(3) -.15857(15) .1035(14)
 F6 .0908(6) .4823(3) -.10641(12) .127(2)
 O5 .5741(3) .0205(2) .08315(9) .0405(8)
 O10 .3468(3) .2486(3) .03666(9) .0438(8)
 C1 .1636(4) .1886(4) .10051(13) .0375(10)
 C2 .1220(4) .1025(4) .14398(13) .0366(11)
 C3 .2361(5) -.0104(4) .16573(14) .0399(11)
 C4 .3871(4) -.0364(4) .14506(14) .0372(11)
 C4A .4257(4) .0472(3) .10069(13) .0338(10)
 C5A .6144(4) .1169(4) .04359(13) .0350(10)
 C6 .7705(5) .0983(4) .02683(15) .0449(13)
 C7 .8150(6) .1907(5) -.0126(2) .056(2)
 C8 .7059(6) .2993(5) -.0356(2) .060(2)
 C9 .5501(6) .3164(5) -.01920(15) .0495(13)
 C9A .5058(4) .2267(3) .02068(13) .0363(11)
 C10A .3127(4) .1599(3) .07832(13) .0351(10)
 C11 .4130(5) .4124(4) .1774(2) .0416(12)
 C12 .5670(5) .3358(4) .1782(2) .0410(12)
 C13 .5777(5) .2272(4) .2194(2) .0433(13)
 C14 .4307(5) .2366(4) .24391(14) .0423(12)
 C15 .3291(5) .3512(4) .2179(2) .0423(12)
 C16 -.0345(5) .1365(5) .1680(2) .0512(15)
 H1 .102(4) 1.277(3) .0889(11) ?
 H3 .216(4) .939(3) .2009(13) ?
 H4 .469(4) .894(4) .1623(13) ?
 H6 .827(4) 1.024(4) .0414(14) ?
 H7 .914(5) 1.185(4) -.022(2) ?
 H8 .737(6) 1.366(5) -.061(2) ?
 H9 .479(4) 1.379(3) -.0329(13) ?
 H11 .378(4) 1.511(4) .1553(13) ?
 H12 .638(5) 1.342(4) .157(2) ?
 H13 .665(5) 1.163(4) .2277(15) ?
 H14 .405(4) 1.174(3) .2700(13) ?
 H15 .233(5) 1.375(4) .2237(15) ?
 H16A -.011(5) 1.114(4) .206(2) ?
 H16B -.126(5) 1.072(4) .1557(15) ?
 H16C -.075(5) 1.250(5) .160(2) ?